/usr/include/gromacs/legacyheaders/typedefs.h is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
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* License along with GROMACS; if not, see
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*/
#ifndef _typedefs_h
#define _typedefs_h
/* DEPRECATED! value for signaling unitialized variables */
#define NOTSET -12345
#include <sys/types.h>
#include "gromacs/fileio/trx.h"
#include "gromacs/legacyheaders/types/commrec_fwd.h"
#include "gromacs/legacyheaders/types/constr.h"
#include "gromacs/legacyheaders/types/energy.h"
#include "gromacs/legacyheaders/types/enums.h"
#include "gromacs/legacyheaders/types/fcdata.h"
#include "gromacs/legacyheaders/types/forcerec.h"
#include "gromacs/legacyheaders/types/group.h"
#include "gromacs/legacyheaders/types/ifunc.h"
#include "gromacs/legacyheaders/types/inputrec.h"
#include "gromacs/legacyheaders/types/mdatom.h"
#include "gromacs/legacyheaders/types/nblist.h"
#include "gromacs/legacyheaders/types/nrnb.h"
#include "gromacs/legacyheaders/types/nsgrid.h"
#include "gromacs/legacyheaders/types/oenv.h"
#include "gromacs/legacyheaders/types/shellfc.h"
#include "gromacs/legacyheaders/types/simple.h"
#include "gromacs/legacyheaders/types/state.h"
#include "gromacs/topology/topology.h"
#ifdef __cplusplus
extern "C" {
#endif
int gmx_int64_to_int(gmx_int64_t step, const char *warn);
/* Convert a gmx_int64_t value to int.
* If warn!=NULL a warning message will be written
* to stderr when step does not fit in an int,
* the first line is:
* "WARNING during %s:", where warn is printed in %s.
*/
/* Functions to initiate and delete structures *
* These functions are defined in gmxlib/typedefs.c
*/
void init_inputrec(t_inputrec *ir);
void init_energyhistory(energyhistory_t * enerhist);
void done_energyhistory(energyhistory_t * enerhist);
void init_gtc_state(t_state *state, int ngtc, int nnhpres, int nhchainlength);
void init_state(t_state *state, int natoms, int ngtc, int nnhpres, int nhchainlength, int nlambda);
t_state *serial_init_local_state(t_state *state_global);
void init_df_history(df_history_t *dfhist, int nlambda);
void done_df_history(df_history_t *dfhist);
void copy_df_history(df_history_t * df_dest, df_history_t *df_source);
void done_inputrec(t_inputrec *ir);
void done_state(t_state *state);
void set_box_rel(t_inputrec *ir, t_state *state);
/* Set state->box_rel used in mdrun to preserve the box shape */
void preserve_box_shape(t_inputrec *ir, matrix box_rel, matrix b);
/* Preserve the box shape, b can be box or boxv */
real max_cutoff(real cutoff1, real cutoff2);
/* Returns the maximum of the cut-off's, taking into account that 0=inf. */
#ifdef __cplusplus
}
#endif
#endif /* _typedefs_h */
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